原子掺杂对单元材料结晶能力的影响

Influence of doping on the crystallization ability of mono-component materials

2009年我们建立了一个凝结势模型用以预测材料形成单晶体的能力,表明单元体材料(Ni,Al,Cu,Ar,Mg)的结晶能力随凝结势的增大而单调增强.本文将凝结势模型应用于二元材料体系,并结合分子动力学模拟研究了6%Al原子掺杂对于Ni单晶材料结晶能力的影响.模拟结果发现,Al元素的掺杂会大大减弱Ni单晶的结晶能力,在此基础上提出了二元材料体系凝结势的定义,表明凝结势模型可广泛应用于预测二元体材料的结晶能力。

Recently,we developed a condensing potential model to predict the ability for materials to form single crystals,and it showed that the ability of mono-component materials（Ni,Al,Cu,Ar,Mg） increases monotonically with the increasing condensing potentials.The present work applied the condensing potential model to binary-component materials.Via molecular dynamics simulations,we investigated the influence of 6 wt% Al doping on the crystallization ability of Ni crystal and found that the doping heavily decreased the crystallization ability.Then a condensing potential model for binary-component materials was developed and was shown as a promising tool to predict the crystallization ability of binarycomponent materials.